N-methyl-2-[(6-prop-2-enyl-1,4-benzodioxin-5-yl)oxy]ethanamine

C14H17NO3 — CID 71434509

IUPACN-methyl-2-[(6-prop-2-enyl-1,4-benzodioxin-5-yl)oxy]ethanamine
SMILESC=CCc1ccc2c(c1OCCNC)OC=CO2
InChIInChI=1S/C14H17NO3/c1-3-4-11-5-6-12-14(18-10-9-16-12)13(11)17-8-7-15-2/h3,5-6,9-10,15H,1,4,7-8H2,2H3
InChIKeyCNTJADYOAGTRKT-UHFFFAOYSA-N
MW247.29 g/mol
LogP2.26
Rot. Bonds6

About N-methyl-2-[(6-prop-2-enyl-1,4-benzodioxin-5-yl)oxy]ethanamine

N-methyl-2-[(6-prop-2-enyl-1,4-benzodioxin-5-yl)oxy]ethanamine (PubChem CID 71434509) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is N-methyl-2-[(6-prop-2-enyl-1,4-benzodioxin-5-yl)oxy]ethanamine.

Molecular Properties

Compound NameN-methyl-2-[(6-prop-2-enyl-1,4-benzodioxin-5-yl)oxy]ethanamine
PubChem CID71434509
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC NameN-methyl-2-[(6-prop-2-enyl-1,4-benzodioxin-5-yl)oxy]ethanamine
SMILESC=CCc1ccc2c(c1OCCNC)OC=CO2
InChIInChI=1S/C14H17NO3/c1-3-4-11-5-6-12-14(18-10-9-16-12)13(11)17-8-7-15-2/h3,5-6,9-10,15H,1,4,7-8H2,2H3
InChIKeyCNTJADYOAGTRKT-UHFFFAOYSA-N
XLogP2.26
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-2-[(6-prop-2-enyl-2,3-dihydro-1,4-benzodioxin-5-yl)oxy]ethanamine;hydrochloride
CID 131700943
2-butoxy-1-methoxy-3-prop-2-enylbenzene
CID 24770490
2-methoxy-3-methyl-6-prop-2-enylphenol
CID 130034718
3-ethoxy-1-(4-ethoxyphenyl)-2,4-bis(prop-2-enyl)benzene
CID 173362831
2-(2,3-dimethyl-6-prop-2-enylphenoxy)acetic acid
CID 54849806
1,2,3-tris(fluoromethoxy)-4-prop-2-enylbenzene
CID 91084505
5-methoxy-2-prop-2-enylphenol
CID 6424515
2-(2-butylnaphthalen-1-yl)oxy-N-methylethanamine chloride
CID 21228756
3-(2,6-difluorophenoxy)-N-methylpropan-1-amine
CID 81269290
4-butoxy-2-prop-2-enoxy-1-prop-2-enylbenzene
CID 24770216
[4-[3,5-bis(4-acetyloxy-2-prop-2-enylphenyl)phenyl]-3-prop-2-enylphenyl] acetate
CID 67873372
4-butoxy-1-prop-2-enyl-2-propoxybenzene
CID 24770089

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[(6-prop-2-enyl-1,4-benzodioxin-5-yl)oxy]ethanamine?
The IUPAC name of N-methyl-2-[(6-prop-2-enyl-1,4-benzodioxin-5-yl)oxy]ethanamine (CID 71434509) is N-methyl-2-[(6-prop-2-enyl-1,4-benzodioxin-5-yl)oxy]ethanamine.
What is the SMILES notation for N-methyl-2-[(6-prop-2-enyl-1,4-benzodioxin-5-yl)oxy]ethanamine?
The canonical SMILES for N-methyl-2-[(6-prop-2-enyl-1,4-benzodioxin-5-yl)oxy]ethanamine is C=CCc1ccc2c(c1OCCNC)OC=CO2.
What is the InChIKey of N-methyl-2-[(6-prop-2-enyl-1,4-benzodioxin-5-yl)oxy]ethanamine?
The InChIKey is CNTJADYOAGTRKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-3-4-11-5-6-12-14(18-10-9-16-12)13(11)17-8-7-15-2/h3,5-6,9-10,15H,1,4,7-8H2,2H3.
What are the key properties of N-methyl-2-[(6-prop-2-enyl-1,4-benzodioxin-5-yl)oxy]ethanamine?
N-methyl-2-[(6-prop-2-enyl-1,4-benzodioxin-5-yl)oxy]ethanamine has a molecular weight of 247.29 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[(6-prop-2-enyl-1,4-benzodioxin-5-yl)oxy]ethanamine is sourced from PubChem (CID 71434509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).